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Implementation of the multireference Brillouin-Wigner and Mukherjee’s coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4747698· OSTI ID:1051176
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In this paper we discuss the performance of the non-iterative State-Specific Mul- tireference Coupled Cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with the exact full configuration interaction results (FCI) for small systems (H2O, N2, and Be3). For larger systems (naphthyne isomers and -carotene), the non-iterative BW-MRCCSD(T) and Mk-MRCCSD(T) methods are compared against the results obtained with the single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of pro- cessor groups.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Organization:
DOE Office of Science; USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1051176
Report Number(s):
PNNL-SA-88195; 44892
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 9 Vol. 137; ISSN JCPSA6; ISSN 0021-9606
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
AMPLITUDES
Brillouin-Wigner
CONFIGURATION INTERACTION
Environmental Molecular Sciences Laboratory
IMPLEMENTATION
ISOMERS
MRCC
Mukherjee
PERFORMANCE
coupled cluster
excitations
multireference
parallelism